HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 8.827 | 10.132 | 19.563 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.714 | 10.008 | 19.487 | 90.00 | 90.00 | 90.00 | -1170.709 eV | 0.48% | Download CIF |
| MACE-OFF | P212121 (19) | 8.652 | 9.884 | 19.070 | 90.00 | 90.00 | 90.00 | -124846.867 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 8.826 | 10.128 | 19.575 | 90.00 | 90.00 | 90.00 | -1165.703 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.729 | 10.037 | 19.348 | 90.00 | 90.00 | 90.00 | -1170.528 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.726 | 9.901 | 18.973 | 90.00 | 90.00 | 90.00 | -124846.849 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.837 | 10.077 | 19.197 | 90.00 | 90.00 | 90.00 | -1165.659 eV | 0.42% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.